CID 3076513

131528-77-3

Structural Information

Molecular Formula
C31H25N5O4S
SMILES
C1=CC=C(C=C1)NCC2C(=O)N(C(=S)N(C2=O)NC(=O)C3=CC=C(C=C3)N=CC4=CC=CC=C4O)C5=CC=CC=C5
InChI
InChI=1S/C31H25N5O4S/c37-27-14-8-7-9-22(27)19-32-24-17-15-21(16-18-24)28(38)34-36-30(40)26(20-33-23-10-3-1-4-11-23)29(39)35(31(36)41)25-12-5-2-6-13-25/h1-19,26,33,37H,20H2,(H,34,38)
InChIKey
YOLLQHTZIIJCOZ-UHFFFAOYSA-N
Compound name
N-[5-(anilinomethyl)-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.1627 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.16998 234.2
[M+Na]+ 586.15192 237.7
[M-H]- 562.15542 245.7
[M+NH4]+ 581.19652 233.5
[M+K]+ 602.12586 229.0
[M+H-H2O]+ 546.15996 220.1
[M+HCOO]- 608.16090 247.7
[M+CH3COO]- 622.17655 238.6
[M+Na-2H]- 584.13737 233.6
[M]+ 563.16215 231.8
[M]- 563.16325 231.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.